2-[(4-bromo-5-methylthiophen-2-yl)methyl-propylamino]acetic acid

C11H16BrNO2S — CID 102845057

IUPAC2-[(4-bromo-5-methylthiophen-2-yl)methyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)Cc1cc(Br)c(C)s1
InChIInChI=1S/C11H16BrNO2S/c1-3-4-13(7-11(14)15)6-9-5-10(12)8(2)16-9/h5H,3-4,6-7H2,1-2H3,(H,14,15)
InChIKeyRGZPFDRHYZQUDY-UHFFFAOYSA-N
MW306.23 g/mol
LogP3.12
Rot. Bonds6

About 2-[(4-bromo-5-methylthiophen-2-yl)methyl-propylamino]acetic acid

2-[(4-bromo-5-methylthiophen-2-yl)methyl-propylamino]acetic acid (PubChem CID 102845057) has the molecular formula C11H16BrNO2S and a molecular weight of 306.23 g/mol. Its IUPAC name is 2-[(4-bromo-5-methylthiophen-2-yl)methyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-5-methylthiophen-2-yl)methyl-propylamino]acetic acid
PubChem CID102845057
Molecular FormulaC11H16BrNO2S
Molecular Weight306.23 g/mol
Exact Mass305.01
IUPAC Name2-[(4-bromo-5-methylthiophen-2-yl)methyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)Cc1cc(Br)c(C)s1
InChIInChI=1S/C11H16BrNO2S/c1-3-4-13(7-11(14)15)6-9-5-10(12)8(2)16-9/h5H,3-4,6-7H2,1-2H3,(H,14,15)
InChIKeyRGZPFDRHYZQUDY-UHFFFAOYSA-N
XLogP3.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-5-methylthiophen-2-yl)methyl-propylamino]acetic acid?
The IUPAC name of 2-[(4-bromo-5-methylthiophen-2-yl)methyl-propylamino]acetic acid (CID 102845057) is 2-[(4-bromo-5-methylthiophen-2-yl)methyl-propylamino]acetic acid.
What is the SMILES notation for 2-[(4-bromo-5-methylthiophen-2-yl)methyl-propylamino]acetic acid?
The canonical SMILES for 2-[(4-bromo-5-methylthiophen-2-yl)methyl-propylamino]acetic acid is CCCN(CC(=O)O)Cc1cc(Br)c(C)s1.
What is the InChIKey of 2-[(4-bromo-5-methylthiophen-2-yl)methyl-propylamino]acetic acid?
The InChIKey is RGZPFDRHYZQUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2S/c1-3-4-13(7-11(14)15)6-9-5-10(12)8(2)16-9/h5H,3-4,6-7H2,1-2H3,(H,14,15).
What are the key properties of 2-[(4-bromo-5-methylthiophen-2-yl)methyl-propylamino]acetic acid?
2-[(4-bromo-5-methylthiophen-2-yl)methyl-propylamino]acetic acid has a molecular weight of 306.23 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-5-methylthiophen-2-yl)methyl-propylamino]acetic acid is sourced from PubChem (CID 102845057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).